Benzyl alcohol beta-D-rutinoside (CHEM026398)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:57:53 UTC
Update Date2016-11-09 01:18:16 UTC
Accession NumberCHEM026398
Identification
Common NameBenzyl alcohol beta-D-rutinoside
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzyl alcohol b-D-rutinosideGenerator
Benzyl alcohol β-D-rutinosideGenerator
Chemical FormulaC19H28O10
Average Molecular Mass416.420 g/mol
Monoisotopic Mass416.168 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
Traditional Name(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI IdentifierInChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1
InChI KeySMUMBCREXHTKFN-VZOUQOBNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility20.1 g/LALOGPS
logP-0.95ALOGPS
logP-1.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area158.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity96.16 m³·mol⁻¹ChemAxon
Polarizability40.9 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kg-9336500000-755e7239d9b52548bb74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9721000000-edf2994806becf5e3122Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9401000000-0cb8e34e0f4bc89eb44aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-7955800000-b3ddfdac66ced3cc0372Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r2-5914000000-732b0ffd385dc655b4d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9610000000-6c232919fb0ff8359459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r6-9574600000-614e908f5e5dcf3cda3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9320000000-1289c7624ac9fa719660Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9110000000-6ccb5c3e6259efb0a304Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3427900000-cad61ce57f2bc7ff2d4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvl-9367000000-03920bb7789720b0ba7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9501000000-46bd89b42eb1d8ae2731Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303057
FooDB IDFDB007542
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8725197
ChEBI IDNot Available
PubChem Compound ID10549806
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available